PC-Compounds ::= { { id { id cid 23959812 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, element { cl, cl, s, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 11, 12, 12, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 19, 21, 21, 22, 22, 22, 23, 23, 24, 25, 26, 26, 27, 28, 29, 29, 29 }, aid2 { 14, 27, 9, 12, 19, 21, 20, 9, 13, 10, 20, 33, 9, 11, 14, 11, 15, 30, 13, 17, 18, 16, 16, 31, 32, 23, 34, 24, 35, 20, 36, 37, 25, 26, 25, 27, 29, 24, 39, 40, 38, 28, 41, 28, 42, 43, 44, 45 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, double, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { 62619, 10, -4 }, { 127619, 10, -4 }, { 46783, 10, -4 }, { 107619, 10, -4 }, { 97619, 10, -4 }, { 46783, 10, -4 }, { 82619, 10, -4 }, { 62619, 10, -4 }, { 52619, 10, -4 }, { 77619, 10, -4 }, { 67619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 67619, 10, -4 }, { 82619, 10, -4 }, { 77619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 97619, 10, -4 }, { 92619, 10, -4 }, { 112619, 10, -4 }, { 127619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 122619, 10, -4 }, { 107619, 10, -4 }, { 122619, 10, -4 }, { 112619, 10, -4 }, { 137619, 10, -4 }, { 64519, 10, -4 }, { 88819, 10, -4 }, { 80719, 10, -4 }, { 79519, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 98695, 10, -4 }, { 91793, 10, -4 }, { 125719, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 101419, 10, -4 }, { 109519, 10, -4 }, { 137619, 10, -4 }, { 143819, 10, -4 }, { 137619, 10, -4 } }, y { { -38971, 10, -4 }, { 38971, 10, -4 }, { -13603, 10, -4 }, { 433, 10, -3 }, { -1299, 10, -3 }, { -29698, 10, -4 }, { -433, 10, -3 }, { -21651, 10, -4 }, { -21651, 10, -4 }, { -1299, 10, -3 }, { -1299, 10, -3 }, { -16651, 10, -4 }, { -26651, 10, -4 }, { -30311, 10, -4 }, { -21651, 10, -4 }, { -30311, 10, -4 }, { -11651, 10, -4 }, { -31651, 10, -4 }, { 433, 10, -3 }, { -433, 10, -3 }, { 1299, 10, -3 }, { 21651, 10, -4 }, { -16651, 10, -4 }, { -26651, 10, -4 }, { 1299, 10, -3 }, { 21651, 10, -4 }, { 30311, 10, -4 }, { 30311, 10, -4 }, { 21651, 10, -4 }, { -7621, 10, -4 }, { -21651, 10, -4 }, { -3568, 10, -3 }, { 1039, 10, -4 }, { -5451, 10, -4 }, { -37851, 10, -4 }, { 10436, 10, -4 }, { 6451, 10, -4 }, { 7621, 10, -4 }, { -13551, 10, -4 }, { -29751, 10, -4 }, { 21651, 10, -4 }, { 3568, 10, -3 }, { 15451, 10, -4 }, { 21651, 10, -4 }, { 27851, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 6, 6, 8, 8, 10, 10, 12, 12, 13, 14, 15, 17, 18, 21, 21, 22, 22, 23, 26, 27 }, aid2 { 9, 12, 9, 13, 11, 14, 11, 15, 13, 17, 18, 16, 16, 23, 24, 25, 26, 25, 27, 24, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 569, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07B30004600000000000000000000000001600000003060 C000000000005801F400001E06100000000C0EA1DE2232C7B2C81408AC032572540283F8A0612F 3848983C766E980E26A2E5B39F873828E4D411F8E80790C0100E00204140000101000040828000 020200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[3-(1,3-benzothiazol-2-yl)-4-chloro-phenyl]-2-(4-chloro- 3-methyl-phenoxy)acetamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-2-(4-chloro-3 -methylphenoxy)acetamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-2-(4-c hloro-3-methylphenoxy)acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-2-(4-chloro-3 -methylphenoxy)acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[3-(1,3-benzothiazol-2-yl)-4-chloranyl-phenyl]-2-(4-chlo ranyl-3-methyl-phenoxy)ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[3-(1,3-benzothiazol-2-yl)-4-chloro-phenyl]-2-(4-chloro- 3-methyl-phenoxy)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H16Cl2N2O2S/c1-13-10-15(7-9-17(13)23)28-12-21( 27)25-14-6-8-18(24)16(11-14)22-26-19-4-2-3-5-20(19)29-22/h2-11H,12H2,1H3,(H,25 ,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VERRSOXRDVHKDF-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 65, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "442.0309543" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H16Cl2N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "443.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=CC(=C1)OCC(=O)NC2=CC(=C(C=C2)Cl)C3=NC4=CC=CC=C4S3) Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=CC(=C1)OCC(=O)NC2=CC(=C(C=C2)Cl)C3=NC4=CC=CC=C4S3) Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 795, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "442.0309543" } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }